CID 71720162

Chembl2347290

Structural Information

Molecular Formula
C28H50N4O2S2
SMILES
CCCCCCCCCCSC1=NC(=NC2=C1N=CN2COCCO)SCCCCCCCCCC
InChI
InChI=1S/C28H50N4O2S2/c1-3-5-7-9-11-13-15-17-21-35-27-25-26(32(23-29-25)24-34-20-19-33)30-28(31-27)36-22-18-16-14-12-10-8-6-4-2/h23,33H,3-22,24H2,1-2H3
InChIKey
UOXVKOVCMWEQAV-UHFFFAOYSA-N
Compound name
2-[[2,6-bis(decylsulfanyl)purin-9-yl]methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.3375 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.34478 226.9
[M+Na]+ 561.32672 230.9
[M-H]- 537.33022 222.5
[M+NH4]+ 556.37132 231.1
[M+K]+ 577.30066 221.7
[M+H-H2O]+ 521.33476 217.2
[M+HCOO]- 583.33570 231.1
[M+CH3COO]- 597.35135 246.2
[M+Na-2H]- 559.31217 221.0
[M]+ 538.33695 241.2
[M]- 538.33805 241.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.